LAMMPS (5 May 2020)
processors      1 1 *
newton          on
units           metal
lattice         sc 1.0
Lattice spacing in x,y,z = 1 1 1
boundary        fs fs p
neighbor        1.0 bin
neigh_modify    every 5 delay 0 check yes

atom_style      mesont
#               cut, path, BendingMode, TPMType
pair_style      mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
read_data       data.bundle
  orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  77 atoms
  read_data CPU = 0.000613213 secs
pair_coeff      * *

velocity        all create 6000.0 2019
timestep        0.005
fix             1 all nve
thermo          10
reset_timestep  0

compute         Es all mesont estretch
compute         Eb all mesont ebend
compute         Et all mesont etube
compute         B all property/atom buckling

thermo_style    custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump            out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz

run             100
Neighbor list info ...
  update every 5 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 46
  ghost atom cutoff = 46
  binsize = 23, bins = 7 7 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mesont/tpm, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.675 | 4.675 | 4.675 Mbytes
Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et 
       0            0         6000   -201.86935    58.942626   -260.81198            0            0   -260.81198 
      10         0.05    5114.1875   -201.86234    50.240607   -252.10295    4.8334861    2.3998206   -259.33626 
      20          0.1    3437.2958    -201.8522    33.767207   -235.61941     11.42384    8.3426957   -255.38594 
      30         0.15    2430.6571   -201.85242    23.878219   -225.73064    10.346152     14.72688   -250.80367 
      40          0.2    2154.4755   -201.85683    21.165074    -223.0219    6.8146112    18.325709   -248.16222 
      50         0.25    2021.7899   -201.85503    19.861601   -221.71663    9.2972022    17.644143   -248.65798 
      60          0.3     2234.553   -201.85193    21.951737   -223.80367    13.541921    13.673721   -251.01931 
      70         0.35    3099.6503   -201.85721    30.450255   -232.30747    11.833679    9.0583807   -253.19953 
      80          0.4    3849.9855    -201.8635    37.821376   -239.68487    7.9899173    6.4332848   -254.10807 
      90         0.45    3618.1311   -201.85967    35.543692   -237.40336    9.2616931    7.0452637   -253.71032 
     100          0.5    2866.2722   -201.85273    28.157602   -230.01033    12.204916    10.284525   -252.49977 
Loop time of 0.419735 on 1 procs for 100 steps with 77 atoms

Performance: 102.922 ns/day, 0.233 hours/ns, 238.245 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41922    | 0.41922    | 0.41922    |   0.0 | 99.88
Neigh   | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.01
Comm    | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 |   0.0 |  0.02
Output  | 0.00017667 | 0.00017667 | 0.00017667 |   0.0 |  0.04
Modify  | 0.00011945 | 0.00011945 | 0.00011945 |   0.0 |  0.03
Other   |            | 8.702e-05  |            |       |  0.02

Nlocal:    77 ave 77 max 77 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    35 ave 35 max 35 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2222 ave 2222 max 2222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2222
Ave neighs/atom = 28.8571
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:01
